#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012850.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2012850
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o480
_journal_page_last  o484
_publ_section_title
;
Four bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)oligosulfanes
;
loop_
_publ_author_name
  'Linden, Anthony'
  'Majchrzak, Agnieszka'
  'Cavegn, Jovita'
  'Mloston, Grzegorz'
  'Heimgartner, Heinz'
_chemical_formula_moiety  'C16 H24 Cl2 O2 S2'
_chemical_formula_sum  'C16 H24 Cl2 O2 S2'
_chemical_formula_weight  383.39
_chemical_melting_point  .371E-305
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.73790(10)
_cell_length_b  26.7454(4)
_cell_length_c  10.6473(2)
_cell_angle_alpha  90
_cell_angle_beta  105.4292(6)
_cell_angle_gamma  90
_cell_volume  1849.58(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  160.0(10)
_exptl_crystal_density_diffrn  1.377
_diffrn_ambient_temperature  160.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cl1 1.10057(7) 0.069552(19) 0.59120(4) 0.03346(12) Uani d . 1 . . Cl
  Cl2 0.78806(6) 0.192378(16) 0.41231(4) 0.02775(11) Uani d . 1 . . Cl
  S1 0.64412(6) 0.072255(16) 0.52548(4) 0.02409(10) Uani d . 1 . . S
  S2 0.69317(7) 0.086746(16) 0.34955(4) 0.02372(10) Uani d . 1 . . S
  O1 1.0234(2) 0.09743(5) 0.97583(12) 0.0380(3) Uani d . 1 . . O
  O2 0.2449(2) 0.21167(5) 0.09187(13) 0.0371(3) Uani d . 1 . . O
  C1 0.8859(2) 0.08087(6) 0.65477(15) 0.0218(3) Uani d . 1 . . C
  C2 0.8876(3) 0.04590(6) 0.77643(16) 0.0241(4) Uani d . 1 . . C
  C3 0.9560(3) 0.09207(7) 0.86002(16) 0.0254(4) Uani d . 1 . . C
  C4 0.9163(3) 0.12886(7) 0.74607(16) 0.0256(4) Uani d . 1 . . C
  C5 1.0378(3) 0.00234(7) 0.80294(19) 0.0363(4) Uani d . 1 . . C
  H51 1.1782 0.0149 0.8150 0.054 Uiso calc R 1 . . H
  H52 1.0038 -0.0208 0.7290 0.054 Uiso calc R 1 . . H
  H53 1.0282 -0.0152 0.8820 0.054 Uiso calc R 1 . . H
  C6 0.6747(3) 0.02806(7) 0.78537(18) 0.0320(4) Uani d . 1 . . C
  H61 0.6266 0.0009 0.7229 0.048 Uiso calc R 1 . . H
  H62 0.5770 0.0560 0.7652 0.048 Uiso calc R 1 . . H
  H63 0.6849 0.0160 0.8737 0.048 Uiso calc R 1 . . H
  C7 1.0954(3) 0.16412(8) 0.74896(19) 0.0377(5) Uani d . 1 . . C
  H71 1.1140 0.1870 0.8231 0.057 Uiso calc R 1 . . H
  H72 1.0659 0.1834 0.6678 0.057 Uiso calc R 1 . . H
  H73 1.2215 0.1446 0.7578 0.057 Uiso calc R 1 . . H
  C8 0.7192(3) 0.15920(7) 0.73639(18) 0.0333(4) Uani d . 1 . . C
  H81 0.7369 0.1798 0.8146 0.050 Uiso calc R 1 . . H
  H82 0.6030 0.1363 0.7291 0.050 Uiso calc R 1 . . H
  H83 0.6919 0.1808 0.6593 0.050 Uiso calc R 1 . . H
  C9 0.6083(2) 0.15057(6) 0.30954(15) 0.0213(3) Uani d . 1 . . C
  C10 0.5727(3) 0.16323(6) 0.15825(16) 0.0245(4) Uani d . 1 . . C
  C11 0.3665(3) 0.18532(6) 0.16538(17) 0.0251(4) Uani d . 1 . . C
  C12 0.3766(2) 0.16529(6) 0.30114(16) 0.0227(3) Uani d . 1 . . C
  C13 0.7134(3) 0.20109(7) 0.11823(19) 0.0341(4) Uani d . 1 . . C
  H131 0.6476 0.2134 0.0303 0.051 Uiso calc R 1 . . H
  H132 0.8445 0.1851 0.1191 0.051 Uiso calc R 1 . . H
  H133 0.7385 0.2292 0.1795 0.051 Uiso calc R 1 . . H
  C14 0.5470(3) 0.11729(7) 0.06844(17) 0.0324(4) Uani d . 1 . . C
  H141 0.4941 0.1279 -0.0224 0.049 Uiso calc R 1 . . H
  H142 0.4500 0.0938 0.0907 0.049 Uiso calc R 1 . . H
  H143 0.6807 0.1009 0.0798 0.049 Uiso calc R 1 . . H
  C15 0.3348(3) 0.20333(7) 0.39731(19) 0.0317(4) Uani d . 1 . . C
  H151 0.4348 0.2307 0.4082 0.047 Uiso calc R 1 . . H
  H152 0.3473 0.1871 0.4816 0.047 Uiso calc R 1 . . H
  H153 0.1953 0.2167 0.3641 0.047 Uiso calc R 1 . . H
  C16 0.2302(3) 0.12054(7) 0.29045(17) 0.0273(4) Uani d . 1 . . C
  H161 0.2555 0.1040 0.3754 0.041 Uiso calc R 1 . . H
  H162 0.2544 0.0968 0.2260 0.041 Uiso calc R 1 . . H
  H163 0.0874 0.1323 0.2632 0.041 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cl1 0.0254(2) 0.0520(3) 0.0250(2) 0.00527(19) 0.01036(17) 0.0035(2)
  Cl2 0.0264(2) 0.0298(2) 0.0268(2) -0.00458(17) 0.00671(17) -0.00365(17)
  S1 0.0246(2) 0.0278(2) 0.01853(19) -0.00379(17) 0.00350(16) 0.00245(16)
  S2 0.0299(2) 0.0238(2) 0.01701(19) 0.00530(17) 0.00555(16) -0.00017(16)
  O1 0.0497(8) 0.0422(8) 0.0185(6) -0.0082(7) 0.0027(6) 0.0005(6)
  O2 0.0336(7) 0.0415(8) 0.0357(8) 0.0103(6) 0.0081(6) 0.0168(6)
  C1 0.0203(8) 0.0269(9) 0.0174(7) 0.0011(6) 0.0038(6) 0.0015(6)
  C2 0.0283(9) 0.0249(9) 0.0192(8) 0.0012(7) 0.0063(7) 0.0042(7)
  C3 0.0245(8) 0.0323(10) 0.0194(8) -0.0015(7) 0.0058(7) 0.0019(7)
  C4 0.0303(9) 0.0266(9) 0.0184(8) -0.0050(7) 0.0038(7) 0.0009(7)
  C5 0.0449(12) 0.0329(10) 0.0306(10) 0.0089(9) 0.0093(9) 0.0077(8)
  C6 0.0360(10) 0.0347(10) 0.0256(9) -0.0076(8) 0.0088(8) 0.0066(8)
  C7 0.0435(11) 0.0377(11) 0.0280(10) -0.0156(9) 0.0027(9) 0.0023(8)
  C8 0.0451(11) 0.0270(10) 0.0284(10) 0.0047(8) 0.0106(8) -0.0026(8)
  C9 0.0223(8) 0.0219(8) 0.0197(8) 0.0005(6) 0.0057(6) 0.0007(6)
  C10 0.0261(8) 0.0292(9) 0.0196(8) 0.0038(7) 0.0085(7) 0.0043(7)
  C11 0.0250(8) 0.0261(9) 0.0240(8) 0.0005(7) 0.0063(7) 0.0026(7)
  C12 0.0214(8) 0.0245(9) 0.0227(8) 0.0035(6) 0.0070(6) 0.0027(7)
  C13 0.0346(10) 0.0407(11) 0.0311(10) 0.0020(8) 0.0156(8) 0.0118(8)
  C14 0.0390(10) 0.0397(11) 0.0183(8) 0.0057(9) 0.0073(7) 0.0001(8)
  C15 0.0298(9) 0.0330(10) 0.0351(10) 0.0058(8) 0.0139(8) -0.0034(8)
  C16 0.0232(8) 0.0332(10) 0.0246(9) -0.0033(7) 0.0047(7) 0.0036(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cl1 C1 . 1.7786(17) yes
  Cl2 C9 . 1.7915(17) yes
  S1 C1 . 1.8462(16) yes
  S1 S2 . 2.0243(6) yes
  S2 C9 . 1.8146(17) yes
  O1 C3 . 1.204(2) ?
  O2 C11 . 1.200(2) ?
  C1 C2 . 1.595(2) yes
  C1 C4 . 1.590(2) yes
  C2 C5 . 1.519(2) ?
  C2 C3 . 1.520(2) ?
  C2 C6 . 1.539(2) ?
  C3 C4 . 1.529(2) ?
  C4 C7 . 1.526(3) ?
  C4 C8 . 1.536(3) ?
  C5 H51 . 0.9800 ?
  C5 H52 . 0.9800 ?
  C5 H53 . 0.9800 ?
  C6 H61 . 0.9800 ?
  C6 H62 . 0.9800 ?
  C6 H63 . 0.9800 ?
  C7 H71 . 0.9800 ?
  C7 H72 . 0.9800 ?
  C7 H73 . 0.9800 ?
  C8 H81 . 0.9800 ?
  C8 H82 . 0.9800 ?
  C8 H83 . 0.9800 ?
  C9 C10 . 1.601(2) yes
  C9 C12 . 1.589(2) yes
  C10 C13 . 1.523(2) ?
  C10 C11 . 1.530(2) ?
  C10 C14 . 1.538(2) ?
  C11 C12 . 1.526(2) ?
  C12 C15 . 1.522(2) ?
  C12 C16 . 1.536(2) ?
  C13 H131 . 0.9800 ?
  C13 H132 . 0.9800 ?
  C13 H133 . 0.9800 ?
  C14 H141 . 0.9800 ?
  C14 H142 . 0.9800 ?
  C14 H143 . 0.9800 ?
  C15 H151 . 0.9800 ?
  C15 H152 . 0.9800 ?
  C15 H153 . 0.9800 ?
  C16 H161 . 0.9800 ?
  C16 H162 . 0.9800 ?
  C16 H163 . 0.9800 ?